[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate

C27H37N4O3P — CID 123684277

IUPAC[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate
SMILESCCC/C(=N/OC(=O)c1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1
InChIInChI=1S/C27H37N4O3P/c1-2-6-25(30-34-27(33)23-7-4-3-5-8-23)22-12-9-21(10-13-22)19-29-26(32)24(28)14-11-20-15-17-31(35)18-16-20/h3-5,7-10,12-13,20,24H,2,6,11,14-19,28,35H2,1H3,(H,29,32)/b30-25-
InChIKeyRXKRGLXLZSWCQK-JVCXMKTPSA-N
MW496.59 g/mol
LogP4.27
Rot. Bonds11

About [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate

[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate (PubChem CID 123684277) has the molecular formula C27H37N4O3P and a molecular weight of 496.59 g/mol. Its IUPAC name is [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate.

Molecular Properties

Compound Name[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate
PubChem CID123684277
Molecular FormulaC27H37N4O3P
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate
SMILESCCC/C(=N/OC(=O)c1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1
InChIInChI=1S/C27H37N4O3P/c1-2-6-25(30-34-27(33)23-7-4-3-5-8-23)22-12-9-21(10-13-22)19-29-26(32)24(28)14-11-20-15-17-31(35)18-16-20/h3-5,7-10,12-13,20,24H,2,6,11,14-19,28,35H2,1H3,(H,29,32)/b30-25-
InChIKeyRXKRGLXLZSWCQK-JVCXMKTPSA-N
XLogP4.27
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate?
The IUPAC name of [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate (CID 123684277) is [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate.
What is the SMILES notation for [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate?
The canonical SMILES for [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate is CCC/C(=N/OC(=O)c1ccccc1)c1ccc(CNC(=O)C(N)CCC2CCN(P)CC2)cc1.
What is the InChIKey of [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate?
The InChIKey is RXKRGLXLZSWCQK-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H37N4O3P/c1-2-6-25(30-34-27(33)23-7-4-3-5-8-23)22-12-9-21(10-13-22)19-29-26(32)24(28)14-11-20-15-17-31(35)18-16-20/h3-5,7-10,12-13,20,24H,2,6,11,14-19,28,35H2,1H3,(H,29,32)/b30-25-.
What are the key properties of [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate?
[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate has a molecular weight of 496.59 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate is sourced from PubChem (CID 123684277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).